ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

C27H28F2N2O3 — CID 54673302

IUPACethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C27H28F2N2O3/c1-2-33-27(32)25-10-6-9-21(30-25)18-31-15-13-22(14-16-31)34-26(19-7-4-3-5-8-19)23-12-11-20(28)17-24(23)29/h3-12,17,22,26H,2,13-16,18H2,1H3
InChIKeyGNUZSYONDPGWBU-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.31
Rot. Bonds8

About ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 54673302) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID54673302
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C27H28F2N2O3/c1-2-33-27(32)25-10-6-9-21(30-25)18-31-15-13-22(14-16-31)34-26(19-7-4-3-5-8-19)23-12-11-20(28)17-24(23)29/h3-12,17,22,26H,2,13-16,18H2,1H3
InChIKeyGNUZSYONDPGWBU-UHFFFAOYSA-N
XLogP5.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 54673302) is ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3F)CC2)n1.
What is the InChIKey of ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is GNUZSYONDPGWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c1-2-33-27(32)25-10-6-9-21(30-25)18-31-15-13-22(14-16-31)34-26(19-7-4-3-5-8-19)23-12-11-20(28)17-24(23)29/h3-12,17,22,26H,2,13-16,18H2,1H3.
What are the key properties of ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(2,4-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 54673302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).